2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one

C18H13BrN2O3 — CID 135810173

IUPAC2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCc1cccc2c1Oc1nc(-c3cc(Br)ccc3O)[nH]c(=O)c1C2
InChIInChI=1S/C18H13BrN2O3/c1-9-3-2-4-10-7-13-17(23)20-16(21-18(13)24-15(9)10)12-8-11(19)5-6-14(12)22/h2-6,8,22H,7H2,1H3,(H,20,21,23)
InChIKeyXCVVGEKTETWSER-UHFFFAOYSA-N
MW385.22 g/mol
LogP3.91
Rot. Bonds1

About 2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one

2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one (PubChem CID 135810173) has the molecular formula C18H13BrN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one
PubChem CID135810173
Molecular FormulaC18H13BrN2O3
Molecular Weight385.22 g/mol
Exact Mass384.01
IUPAC Name2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one
SMILESCc1cccc2c1Oc1nc(-c3cc(Br)ccc3O)[nH]c(=O)c1C2
InChIInChI=1S/C18H13BrN2O3/c1-9-3-2-4-10-7-13-17(23)20-16(21-18(13)24-15(9)10)12-8-11(19)5-6-14(12)22/h2-6,8,22H,7H2,1H3,(H,20,21,23)
InChIKeyXCVVGEKTETWSER-UHFFFAOYSA-N
XLogP3.91
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one (CID 135810173) is 2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one is Cc1cccc2c1Oc1nc(-c3cc(Br)ccc3O)[nH]c(=O)c1C2.
What is the InChIKey of 2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one?
The InChIKey is XCVVGEKTETWSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3/c1-9-3-2-4-10-7-13-17(23)20-16(21-18(13)24-15(9)10)12-8-11(19)5-6-14(12)22/h2-6,8,22H,7H2,1H3,(H,20,21,23).
What are the key properties of 2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one?
2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one has a molecular weight of 385.22 g/mol, XLogP of 3.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hydroxyphenyl)-9-methyl-3,5-dihydrochromeno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135810173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).